2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C20H18F3N7O2 — CID 159487947

IUPAC2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Cc3cnc4[nH]ncc4c3)n(C)n2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H18F3N7O2/c1-30-16(6-11-5-13-9-26-28-17(13)24-8-11)27-18(29-30)12-3-4-14(15(7-12)32-2)19(31)25-10-20(21,22)23/h3-5,7-9H,6,10H2,1-2H3,(H,25,31)(H,24,26,28)
InChIKeyWILJUUYEJWBKGX-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.64
Rot. Bonds6

About 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 159487947) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID159487947
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Cc3cnc4[nH]ncc4c3)n(C)n2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H18F3N7O2/c1-30-16(6-11-5-13-9-26-28-17(13)24-8-11)27-18(29-30)12-3-4-14(15(7-12)32-2)19(31)25-10-20(21,22)23/h3-5,7-9H,6,10H2,1-2H3,(H,25,31)(H,24,26,28)
InChIKeyWILJUUYEJWBKGX-UHFFFAOYSA-N
XLogP2.64
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Related Compounds

4-[5-[(4-ethyl-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 158284983
N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide
CID 159186677
N-cyclopropyl-2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 159487949
4-[1-ethyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 149342561
4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 155792250
4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(trifluoromethyl)benzamide
CID 158878354
N-ethyl-2-methoxy-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
CID 139365795
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-methoxybenzamide
CID 153329047
4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 139365838
2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-propan-2-ylbenzamide
CID 155792193
6-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 172609966
4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 177157560

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 159487947) is 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Cc3cnc4[nH]ncc4c3)n(C)n2)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is WILJUUYEJWBKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-30-16(6-11-5-13-9-26-28-17(13)24-8-11)27-18(29-30)12-3-4-14(15(7-12)32-2)19(31)25-10-20(21,22)23/h3-5,7-9H,6,10H2,1-2H3,(H,25,31)(H,24,26,28).
What are the key properties of 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 445.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 159487947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).